EIP

References: Bazant1996, Bazant1997, Goedecker2002, Lenosky2000, Stillinger1985, Tersoff1988

This section contains all information to run an Empirical Interatomic Potential (EIP) calculation. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

EIP_MODEL

Type: enum
Default: LENOSKY
Aliases: EIP-MODEL
Usage: EIP_MODEL BAZANT

Description: Selects the empirical interaction potential model. EDIP is accepted as an alias of BAZANT and uses the identical implementation. EIP is currently supported only for a single MPI rank. BAZANT and LENOSKY retain OpenMP parallelization, while STILLINGER_WEBER and TERSOFF currently run without OpenMP parallelization.

Valid values:

  • BAZANT Bazant potentials

  • EDIP Environment-Dependent Interatomic Potential

  • LENOSKY Lenosky potentials

  • STILLINGER_WEBER Stillinger-Weber potentials

  • TERSOFF Tersoff potentials

[Edit on GitHub]